9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C29H23F4NO3 — CID 171965424

About 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171965424) has the molecular formula C29H23F4NO3 and a molecular weight of 509.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 171965424
• Molecular Formula: C29H23F4NO3
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.16
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3cc(OC(F)(F)F)ccc3F)CC1CC2
• InChI: InChI=1S/C29H23F4NO3/c30-27-12-11-20(37-29(31,32)33)15-25(27)17-13-18-9-10-19(14-17)34(18)28(35)36-16-26-23-7-3-1-5-21(23)22-6-2-4-8-24(22)26/h1-8,11-13,15,18-19,26H,9-10,14,16H2
• InChIKey: KNPTXJJXZFFAEO-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171965424) is 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3cc(OC(F)(F)F)ccc3F)CC1CC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is KNPTXJJXZFFAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4NO3/c30-27-12-11-20(37-29(31,32)33)15-25(27)17-13-18-9-10-19(14-17)34(18)28(35)36-16-26-23-7-3-1-5-21(23)22-6-2-4-8-24(22)26/h1-8,11-13,15,18-19,26H,9-10,14,16H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 509.50 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171965424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).